methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate

C97H97FN12O12 — CID 158399551

About methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate

methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 158399551) has the molecular formula C97H97FN12O12 and a molecular weight of 1641.91 g/mol. Its IUPAC name is methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate
• PubChem CID: 158399551
• Molecular Formula: C97H97FN12O12
• Molecular Weight: 1641.91 g/mol
• Exact Mass: 1640.73
• IUPAC Name: methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCC(C)CC3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCCCC3)c3ccc(F)cc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCCCC3)c3ccccc3)c(O)[nH]c2c1
• InChI: InChI=1S/C33H34N4O4.C32H31FN4O4.C32H32N4O4/c1-21-12-15-36(16-13-21)20-29(38)37-17-14-23-18-25(9-11-28(23)37)34-31(22-6-4-3-5-7-22)30-26-10-8-24(33(40)41-2)19-27(26)35-32(30)39;1-41-32(40)22-7-11-25-26(18-22)35-31(39)29(25)30(20-5-8-23(33)9-6-20)34-24-10-12-27-21(17-24)13-16-37(27)28(38)19-36-14-3-2-4-15-36;1-40-32(39)23-10-12-25-26(19-23)34-31(38)29(25)30(21-8-4-2-5-9-21)33-24-11-13-27-22(18-24)14-17-36(27)28(37)20-35-15-6-3-7-16-35/h3-11,18-19,21,35,39H,12-17,20H2,1-2H3;5-12,17-18,35,39H,2-4,13-16,19H2,1H3;2,4-5,8-13,18-19,34,38H,3,6-7,14-17,20H2,1H3/b34-31+;34-30+;33-30+
• InChIKey: OUJREXCJWNIHTN-JPVBOELMSA-N
• XLogP: 16.00
• TPSA: 294.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1641.91
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate?

The IUPAC name of methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate (CID 158399551) is methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate.

What is the SMILES notation for methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate?

The canonical SMILES for methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCC(C)CC3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCCCC3)c3ccc(F)cc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCCCC3)c3ccccc3)c(O)[nH]c2c1.

What is the InChIKey of methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate?

The InChIKey is OUJREXCJWNIHTN-JPVBOELMSA-N. The full InChI is InChI=1S/C33H34N4O4.C32H31FN4O4.C32H32N4O4/c1-21-12-15-36(16-13-21)20-29(38)37-17-14-23-18-25(9-11-28(23)37)34-31(22-6-4-3-5-7-22)30-26-10-8-24(33(40)41-2)19-27(26)35-32(30)39;1-41-32(40)22-7-11-25-26(18-22)35-31(39)29(25)30(20-5-8-23(33)9-6-20)34-24-10-12-27-21(17-24)13-16-37(27)28(38)19-36-14-3-2-4-15-36;1-40-32(39)23-10-12-25-26(19-23)34-31(38)29(25)30(21-8-4-2-5-9-21)33-24-11-13-27-22(18-24)14-17-36(27)28(37)20-35-15-6-3-7-16-35/h3-11,18-19,21,35,39H,12-17,20H2,1-2H3;5-12,17-18,35,39H,2-4,13-16,19H2,1H3;2,4-5,8-13,18-19,34,38H,3,6-7,14-17,20H2,1H3/b34-31+;34-30+;33-30+.

What are the key properties of methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate?

methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 1641.91 g/mol, XLogP of 16.00, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 158399551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).